SCHEMBL5006533

SCHEMBL5006533

COc1ccc(-n2c(SC)nnc2-c2cc(C(C)C)c(OC)c(OC)c2OC)cc1

nearest known ligand 0.51

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TLR8 Q9NR97 1/20 0.45
NPSR1 Q6W5P4 3/20 0.42
RECQL P46063 1/20 0.42
ALDH1A1 P00352 4/20 0.42
MEN1 O00255 4/20 0.42
KMT2A Q03164 4/20 0.42
HSP90AA1 P07900 2/20 0.42
HSP90AB1 P08238 2/20 0.42
TSHR P16473 2/20 0.42
MAPK1 P28482 2/20 0.42
HPGD P15428 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.38
PKM P14618 1/20 0.38
TP53 P04637 1/20 0.37
LMNA P02545 1/20 0.37
USP2 O75604 1/20 0.37
NPBWR1 P48145 1/20 0.37
MCHR1 Q99705 1/20 0.37
MAPT P10636 1/20 0.36

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL14925000 0.85 TLR8 (0.46) TLR8NPSR1RECQLALDH1A1MEN1
SCHEMBL5002770 0.84 HSP90AA1 (0.60) TLR8NPSR1RECQLALDH1A1MEN1
SCHEMBL5003249 0.83 MEN1 (0.42) NPSR1ALDH1A1MEN1KMT2AHSP90AA1
SCHEMBL5002678 0.82 MEN1 (0.41) NPSR1ALDH1A1MEN1KMT2AHSP90AA1
SCHEMBL5003224 0.81 KMT2A (0.39) NPSR1ALDH1A1KMT2AHSP90AA1HSP90AB1
SCHEMBL5008465 0.81 TGFBR1 (0.41) NPSR1ALDH1A1MEN1KMT2AHSP90AA1
SCHEMBL5002656 0.80 SMN1; SMN2 (0.41) ALDH1A1MEN1KMT2AHSP90AA1HSP90AB1
SCHEMBL5006532 0.79 TLR8 (0.43) TLR8NPSR1RECQLALDH1A1MEN1
SCHEMBL4999281 0.77 HPGD (0.54) RECQLALDH1A1MEN1KMT2ATSHR
SCHEMBL14048085 0.74 HSP90AA1 (0.59) HSP90AA1HSP90AB1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130116253-A1 Novel HSP90 Inhibitor NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2013-05-09 US disclosed
US-20130116251-A1 Novel HSP90 Inhibitor NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2013-05-09 US disclosed
US-20130116252-A1 Novel HSP90 Inhibitor NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2013-05-09 US disclosed
US-20130116431-A1 Novel HSP90 Inhibitor NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2013-05-09 US disclosed
EP-1857446-B1 Derivatives of 3-(2,4-dihydroxyphenyl)-1,2,4-triazole useful in the treatment of cancer NIPPON KAYAKU KK (JP) 2013-05-01 EP disclosed
US-8399464-B2 using a triazole compound; anticancer agent NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2013-03-19 US disclosed
US-20080269218-A1 Novel Hsp90 Inhibitor NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2008-10-30 US disclosed
EP-1857446-A1 NOVEL HSP90 INHIBITOR Nippon Kayaku Kabushiki Kaisha (JP) 2007-11-21 EP disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (5 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20130116252-A1 Novel HSP90 Inhibitor HSP90AB1, HSP90AB2P, HSP90B1 TLR8 3923/4885NPSR1 3726/4885RECQL 2267/4885
US-20130116253-A1 Novel HSP90 Inhibitor HSP90AB1, HSP90AB2P, HSP90B1 TLR8 3923/4885NPSR1 3726/4885RECQL 2267/4885
US-20080269218-A1 Novel Hsp90 Inhibitor HSP90AB1, HSP90AB2P, HSP90B1 TLR8 3927/4885NPSR1 4295/4885RECQL 1703/4885
US-20130116251-A1 Novel HSP90 Inhibitor HSP90AB1, HSP90AB2P, HSP90B1 TLR8 3923/4885NPSR1 3726/4885RECQL 2267/4885
US-20130116431-A1 Novel HSP90 Inhibitor HSP90AB1, HSP90AB2P, HSP90B1 TLR8 3923/4885NPSR1 3726/4885RECQL 2267/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.